[QE-users] Issue for convergence in ibrav = 6

[Lorenzo Paulatto]

Hello,

there is a little program called "scan_ibrav.x" in the QE distribution. 
Run it interactiveluy and give it your ibrav=0 structure and it'll find 
oit the correct valeus for ibrav=6 (if it is possible). It will also 
warn you if there is a rotation or a change of axis order involved, 
which you may have to fix by hand.

hth

On 14/03/2026 09:38, Narayanan Namboodiri P via users wrote:
> Dear users,
>
>
>              I am using QE to run my calculation. I ran the 
> calculation initially with ibrav = 0 and system converged properly. 
> But for the same value, if I used ibrav = 6, as my system is 
> tetragonal the calculation is not converging. Can any body 
> suggets what may be the reason for this.
>
> /
> &SYSTEM
>     ibrav=  6,
>     celldm(1) = 7.3510633312,
>     celldm(3) = 2.4481070291,
> Thanking you in advance
>
> with regards
>
> Narayanan.
>
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-- 
Dr. Lorenzo Paulatto
IR IMPMC - CNRS UMR 7590 / Sorbonne Université / MNHN
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